1,1-difluoro-2-[2,3,4,5-tetrafluoro-6-[(2-hydroxy-3,5-diiodophenyl)methoxycarbonyl]benzoyl]oxyethanesulfonic acid

C17H8F6I2O8S — CID 174259231

About 1,1-difluoro-2-[2,3,4,5-tetrafluoro-6-[(2-hydroxy-3,5-diiodophenyl)methoxycarbonyl]benzoyl]oxyethanesulfonic acid

1,1-difluoro-2-[2,3,4,5-tetrafluoro-6-[(2-hydroxy-3,5-diiodophenyl)methoxycarbonyl]benzoyl]oxyethanesulfonic acid (PubChem CID 174259231) has the molecular formula C17H8F6I2O8S and a molecular weight of 740.11 g/mol. Its IUPAC name is 1,1-difluoro-2-[2,3,4,5-tetrafluoro-6-[(2-hydroxy-3,5-diiodophenyl)methoxycarbonyl]benzoyl]oxyethanesulfonic acid.

Molecular Properties

• Compound Name: 1,1-difluoro-2-[2,3,4,5-tetrafluoro-6-[(2-hydroxy-3,5-diiodophenyl)methoxycarbonyl]benzoyl]oxyethanesulfonic acid
• PubChem CID: 174259231
• Molecular Formula: C17H8F6I2O8S
• Molecular Weight: 740.11 g/mol
• Exact Mass: 739.79
• IUPAC Name: 1,1-difluoro-2-[2,3,4,5-tetrafluoro-6-[(2-hydroxy-3,5-diiodophenyl)methoxycarbonyl]benzoyl]oxyethanesulfonic acid
• SMILES: O=C(OCc1cc(I)cc(I)c1O)c1c(F)c(F)c(F)c(F)c1C(=O)OCC(F)(F)S(=O)(=O)O
• InChI: InChI=1S/C17H8F6I2O8S/c18-10-8(15(27)32-3-5-1-6(24)2-7(25)14(5)26)9(11(19)13(21)12(10)20)16(28)33-4-17(22,23)34(29,30)31/h1-2,26H,3-4H2,(H,29,30,31)
• InChIKey: JTSZBPKBGSFLRR-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 127.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	740.11
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-[2,3,4,5-tetrafluoro-6-[(2-hydroxy-3,5-diiodophenyl)methoxycarbonyl]benzoyl]oxyethanesulfonic acid?

The IUPAC name of 1,1-difluoro-2-[2,3,4,5-tetrafluoro-6-[(2-hydroxy-3,5-diiodophenyl)methoxycarbonyl]benzoyl]oxyethanesulfonic acid (CID 174259231) is 1,1-difluoro-2-[2,3,4,5-tetrafluoro-6-[(2-hydroxy-3,5-diiodophenyl)methoxycarbonyl]benzoyl]oxyethanesulfonic acid.

What is the SMILES notation for 1,1-difluoro-2-[2,3,4,5-tetrafluoro-6-[(2-hydroxy-3,5-diiodophenyl)methoxycarbonyl]benzoyl]oxyethanesulfonic acid?

The canonical SMILES for 1,1-difluoro-2-[2,3,4,5-tetrafluoro-6-[(2-hydroxy-3,5-diiodophenyl)methoxycarbonyl]benzoyl]oxyethanesulfonic acid is O=C(OCc1cc(I)cc(I)c1O)c1c(F)c(F)c(F)c(F)c1C(=O)OCC(F)(F)S(=O)(=O)O.

What is the InChIKey of 1,1-difluoro-2-[2,3,4,5-tetrafluoro-6-[(2-hydroxy-3,5-diiodophenyl)methoxycarbonyl]benzoyl]oxyethanesulfonic acid?

The InChIKey is JTSZBPKBGSFLRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H8F6I2O8S/c18-10-8(15(27)32-3-5-1-6(24)2-7(25)14(5)26)9(11(19)13(21)12(10)20)16(28)33-4-17(22,23)34(29,30)31/h1-2,26H,3-4H2,(H,29,30,31).

What are the key properties of 1,1-difluoro-2-[2,3,4,5-tetrafluoro-6-[(2-hydroxy-3,5-diiodophenyl)methoxycarbonyl]benzoyl]oxyethanesulfonic acid?

1,1-difluoro-2-[2,3,4,5-tetrafluoro-6-[(2-hydroxy-3,5-diiodophenyl)methoxycarbonyl]benzoyl]oxyethanesulfonic acid has a molecular weight of 740.11 g/mol, XLogP of 4.15, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1-difluoro-2-[2,3,4,5-tetrafluoro-6-[(2-hydroxy-3,5-diiodophenyl)methoxycarbonyl]benzoyl]oxyethanesulfonic acid is sourced from PubChem (CID 174259231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).